PC-Compounds ::= {
  {
    id {
      id cid 44484023
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        32,
        32,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39
      },
      aid2 {
        40,
        7,
        8,
        10,
        35,
        14,
        27,
        24,
        25,
        29,
        74,
        17,
        22,
        25,
        21,
        34,
        24,
        28,
        62,
        14,
        17,
        23,
        41,
        15,
        16,
        24,
        42,
        21,
        43,
        18,
        44,
        45,
        19,
        46,
        47,
        48,
        49,
        20,
        50,
        51,
        20,
        52,
        53,
        54,
        55,
        56,
        57,
        29,
        30,
        58,
        59,
        60,
        61,
        26,
        27,
        31,
        32,
        31,
        33,
        63,
        64,
        65,
        66,
        67,
        68,
        33,
        69,
        73,
        70,
        71,
        72,
        36,
        37,
        38,
        75,
        39,
        76,
        40,
        77,
        40,
        78
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 14,
        top 17,
        bottom 23,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 3,
        top 21,
        bottom 12,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 9,
        top 29,
        bottom 30,
        below 58,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78
        },
        conformers {
          {
            x {
              { -6784, 10, -4 },
              { 10877, 10, -4 },
              { 2197, 10, -4 },
              { 25, 10, -2 },
              { 15962, 10, -4 },
              { 9921, 10, -4 },
              { 19133, 10, -4 },
              { 16318, 10, -4 },
              { -3939, 10, -4 },
              { -416, 10, -3 },
              { 4703, 10, -4 },
              { -17046, 10, -4 },
              { 5247, 10, -4 },
              { -11137, 10, -4 },
              { 12182, 10, -4 },
              { -8467, 10, -4 },
              { -16964, 10, -4 },
              { 314, 10, -3 },
              { -17276, 10, -4 },
              { -10104, 10, -4 },
              { -9818, 10, -4 },
              { -1656, 10, -4 },
              { -3138, 10, -3 },
              { 399, 10, -3 },
              { 5812, 10, -4 },
              { 4096, 10, -4 },
              { 2363, 10, -4 },
              { 3929, 10, -4 },
              { 10805, 10, -4 },
              { -448, 10, -4 },
              { 4956, 10, -4 },
              { 1558, 10, -4 },
              { 2246, 10, -4 },
              { -14616, 10, -4 },
              { 5897, 10, -4 },
              { 2508, 10, -4 },
              { 5367, 10, -4 },
              { -1412, 10, -4 },
              { 1444, 10, -4 },
              { -1945, 10, -4 },
              { -10916, 10, -4 },
              { 11699, 10, -4 },
              { -17736, 10, -4 },
              { 15531, 10, -4 },
              { 21198, 10, -4 },
              { -6994, 10, -4 },
              { -13785, 10, -4 },
              { -19934, 10, -4 },
              { -244, 10, -2 },
              { 1239, 10, -4 },
              { 8322, 10, -4 },
              { -20297, 10, -4 },
              { -26481, 10, -4 },
              { -1652, 10, -3 },
              { -828, 10, -3 },
              { -3342, 10, -4 },
              { -19457, 10, -4 },
              { -10311, 10, -4 },
              { -31744, 10, -4 },
              { -35668, 10, -4 },
              { -3784, 10, -3 },
              { 5888, 10, -4 },
              { 20046, 10, -4 },
              { 11537, 10, -4 },
              { -8884, 10, -4 },
              { -566, 10, -4 },
              { 8763, 10, -4 },
              { 6395, 10, -4 },
              { 466, 10, -4 },
              { -21939, 10, -4 },
              { -198, 10, -2 },
              { -10177, 10, -4 },
              { 1487, 10, -4 },
              { 17934, 10, -4 },
              { 2809, 10, -4 },
              { 792, 10, -3 },
              { -4036, 10, -4 },
              { 1065, 10, -4 }
            },
            y {
              { 31285, 10, -4 },
              { 16773, 10, -4 },
              { -8969, 10, -4 },
              { 24572, 10, -4 },
              { -36778, 10, -4 },
              { -59927, 10, -4 },
              { 4865, 10, -4 },
              { 28832, 10, -4 },
              { -36376, 10, -4 },
              { 12756, 10, -4 },
              { 1144, 10, -4 },
              { -22273, 10, -4 },
              { 12026, 10, -4 },
              { -8039, 10, -4 },
              { 24187, 10, -4 },
              { 9255, 10, -4 },
              { -30163, 10, -4 },
              { 36465, 10, -4 },
              { 21708, 10, -4 },
              { 33207, 10, -4 },
              { -617, 10, -4 },
              { -49557, 10, -4 },
              { -21754, 10, -4 },
              { 13516, 10, -4 },
              { -30924, 10, -4 },
              { -1706, 10, -3 },
              { -6481, 10, -4 },
              { -1422, 10, -4 },
              { -49426, 10, -4 },
              { -59974, 10, -4 },
              { -14526, 10, -4 },
              { 6647, 10, -4 },
              { 9139, 10, -4 },
              { 23357, 10, -4 },
              { 20866, 10, -4 },
              { 34012, 10, -4 },
              { 10942, 10, -4 },
              { 37235, 10, -4 },
              { 14164, 10, -4 },
              { 2731, 10, -3 },
              { -27775, 10, -4 },
              { 3353, 10, -4 },
              { -2207, 10, -4 },
              { 21516, 10, -4 },
              { 26796, 10, -4 },
              { 5344, 10, -4 },
              { 1469, 10, -4 },
              { -23659, 10, -4 },
              { -38227, 10, -4 },
              { 40843, 10, -4 },
              { 44217, 10, -4 },
              { 24824, 10, -4 },
              { 19297, 10, -4 },
              { 42091, 10, -4 },
              { 30559, 10, -4 },
              { -636, 10, -3 },
              { 332, 10, -4 },
              { -5223, 10, -3 },
              { -17566, 10, -4 },
              { -31817, 10, -4 },
              { -15727, 10, -4 },
              { -7107, 10, -4 },
              { -50734, 10, -4 },
              { -40027, 10, -4 },
              { -59294, 10, -4 },
              { -70044, 10, -4 },
              { -59201, 10, -4 },
              { -22731, 10, -4 },
              { 14973, 10, -4 },
              { 20967, 10, -4 },
              { 24166, 10, -4 },
              { 33002, 10, -4 },
              { 19523, 10, -4 },
              { -59467, 10, -4 },
              { 41886, 10, -4 },
              { 634, 10, -4 },
              { 47518, 10, -4 },
              { 6328, 10, -4 }
            },
            z {
              { -90758, 10, -4 },
              { -32248, 10, -4 },
              { -8494, 10, -4 },
              { 47467, 10, -4 },
              { 12963, 10, -4 },
              { -23458, 10, -4 },
              { -33067, 10, -4 },
              { -26279, 10, -4 },
              { 75, 10, -3 },
              { -24689, 10, -4 },
              { 46034, 10, -4 },
              { -15509, 10, -4 },
              { 67454, 10, -4 },
              { -13834, 10, -4 },
              { 73629, 10, -4 },
              { 73646, 10, -4 },
              { -2207, 10, -4 },
              { 74671, 10, -4 },
              { 74499, 10, -4 },
              { 81475, 10, -4 },
              { -27136, 10, -4 },
              { -5063, 10, -4 },
              { -20925, 10, -4 },
              { 52569, 10, -4 },
              { 9188, 10, -4 },
              { 13927, 10, -4 },
              { 497, 10, -3 },
              { 32339, 10, -4 },
              { -13893, 10, -4 },
              { 5984, 10, -4 },
              { 27647, 10, -4 },
              { 9665, 10, -4 },
              { 2337, 10, -3 },
              { -24266, 10, -4 },
              { -48744, 10, -4 },
              { -51949, 10, -4 },
              { -58533, 10, -4 },
              { -6494, 10, -3 },
              { -71525, 10, -4 },
              { -74728, 10, -4 },
              { -22769, 10, -4 },
              { 69419, 10, -4 },
              { -7238, 10, -4 },
              { 83738, 10, -4 },
              { 67953, 10, -4 },
              { 83797, 10, -4 },
              { 68047, 10, -4 },
              { 6097, 10, -4 },
              { -2374, 10, -4 },
              { 64823, 10, -4 },
              { 80445, 10, -4 },
              { 64429, 10, -4 },
              { 7994, 10, -3 },
              { 81502, 10, -4 },
              { 91963, 10, -4 },
              { -33845, 10, -4 },
              { -3223, 10, -3 },
              { -11259, 10, -4 },
              { -3102, 10, -3 },
              { -21551, 10, -4 },
              { -14455, 10, -4 },
              { 51875, 10, -4 },
              { -8175, 10, -4 },
              { -19479, 10, -4 },
              { 12944, 10, -4 },
              { 1657, 10, -4 },
              { 1182, 10, -3 },
              { 34642, 10, -4 },
              { 2789, 10, -4 },
              { -16488, 10, -4 },
              { -33858, 10, -4 },
              { -21652, 10, -4 },
              { 26277, 10, -4 },
              { -28948, 10, -4 },
              { -44473, 10, -4 },
              { -56252, 10, -4 },
              { -67292, 10, -4 },
              { -79049, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.02"
                },
                value sval "02A6C5B700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1072432, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 55844, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10190206 1 15022353102873219190",
                  "10290309 65 16393155991613251235",
                  "10369192 42 15597977006326324844",
                  "11135609 187 15746878407093675317",
                  "11297750 10 14876282046756807407",
                  "11443803 9 15091315468325130103",
                  "12522641 68 15747443650917951490",
                  "12539765 74 15822599621409499792",
                  "13248334 5 15534649487036325794",
                  "14068700 686 15602201274218542708",
                  "14294032 229 16102106506186211474",
                  "14415360 78 15819221981903384253",
                  "15198563 99 15306653906098348862",
                  "15324884 4 17256742033383447298",
                  "15439362 3 15676791142261178650",
                  "15513586 35 15293725659558393928",
                  "15890870 6 15817529738470558016",
                  "16114785 44 15669191377887890842",
                  "16126227 98 15672004998062599100",
                  "16993438 75 15811339535387449259",
                  "17899979 129 15965589939869459005",
                  "18393751 57 15525356440775417416",
                  "19304144 158 15236844529644593956",
                  "19319366 153 15319033161169241910",
                  "20505436 4 15104550414717190036",
                  "20554085 129 15028828105374017265",
                  "20691028 202 15671723531628779744",
                  "21033648 29 15742937774451382728",
                  "23522609 53 15399835223055576477",
                  "24180151 214 15610370852044973031",
                  "25019877 29 15742657339463197900",
                  "4073 2 15961648182115034565",
                  "4112364 45 15018421030343547873",
                  "4403749 210 15885647812573563103",
                  "4516262 110 15242187142653956436",
                  "5219985 13 15672004955217934392",
                  "6057620 51 15317061771101913756",
                  "6695519 79 16900103403159205167",
                  "9981440 41 15887899565300992963"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 77874, 10, -2 },
                  { 2182, 10, -2 },
                  { 792, 10, -2 },
                  { 163, 10, -2 },
                  { 981, 10, -2 },
                  { 1337, 10, -2 },
                  { -84, 10, -2 },
                  { -4341, 10, -2 },
                  { -185, 10, -2 },
                  { -245, 10, -2 },
                  { 93, 10, -2 },
                  { -23, 10, -2 },
                  { 7, 10, -1 },
                  { 98, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1619492, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4438, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.02"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              24,
              56,
              42,
              55,
              69,
              74,
              18,
              53,
              23,
              26,
              43,
              52,
              27,
              48,
              54,
              21,
              50,
              49,
              32,
              61,
              51,
              40,
              2,
              58,
              33,
              57,
              63,
              15,
              46,
              44,
              70,
              67,
              17,
              29,
              45,
              68,
              39,
              22,
              65,
              25,
              66,
              10,
              11,
              35,
              41,
              13,
              8,
              9,
              38,
              59,
              12,
              5,
              75,
              47,
              37,
              34,
              30,
              31,
              71,
              73,
              16,
              62,
              76,
              20,
              6,
              36,
              60,
              7,
              28,
              3,
              4,
              14,
              19,
              64,
              72
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.18",
          "10 -0.85",
          "11 -0.55",
          "13 0.06",
          "14 0.28",
          "17 0.3",
          "2 1.45",
          "21 0.36",
          "22 0.3",
          "24 0.57",
          "25 0.54",
          "26 0.09",
          "27 0.08",
          "28 0.12",
          "29 0.28",
          "3 -0.36",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 0.36",
          "35 -0.01",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 0.18",
          "5 -0.57",
          "6 -0.68",
          "62 0.37",
          "68 0.15",
          "69 0.15",
          "7 -0.65",
          "73 0.15",
          "74 0.4",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "8 -0.65",
          "9 -0.66"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 112, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 11 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "6 13 15 16 18 19 20 rings",
          "6 26 27 28 31 32 33 rings",
          "6 35 36 37 38 39 40 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}